6-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-(trideuteriomethyl)-4H-imidazo[1,2-a]indole

C19H20N3+ — CID 160547713

IUPAC6-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-(trideuteriomethyl)-4H-imidazo[1,2-a]indole
SMILES[2H]C([2H])([2H])c1ccc(-c2c(C)cc(C([2H])([2H])[2H])c3c2Cc2nccn2-3)[n+](C)c1
InChIInChI=1S/C19H20N3/c1-12-5-6-16(21(4)11-12)18-13(2)9-14(3)19-15(18)10-17-20-7-8-22(17)19/h5-9,11H,10H2,1-4H3/q+1/i1D3,3D3
InChIKeySCXZIQMCIZNCGH-WTJPRRJNSA-N
MW296.43 g/mol
LogP3.19
Rot. Bonds3

About 6-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-(trideuteriomethyl)-4H-imidazo[1,2-a]indole

6-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-(trideuteriomethyl)-4H-imidazo[1,2-a]indole (PubChem CID 160547713) has the molecular formula C19H20N3+ and a molecular weight of 296.43 g/mol. Its IUPAC name is 6-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-(trideuteriomethyl)-4H-imidazo[1,2-a]indole.

Molecular Properties

Compound Name6-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-(trideuteriomethyl)-4H-imidazo[1,2-a]indole
PubChem CID160547713
Molecular FormulaC19H20N3+
Molecular Weight296.43 g/mol
Exact Mass296.20
IUPAC Name6-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-(trideuteriomethyl)-4H-imidazo[1,2-a]indole
SMILES[2H]C([2H])([2H])c1ccc(-c2c(C)cc(C([2H])([2H])[2H])c3c2Cc2nccn2-3)[n+](C)c1
InChIInChI=1S/C19H20N3/c1-12-5-6-16(21(4)11-12)18-13(2)9-14(3)19-15(18)10-17-20-7-8-22(17)19/h5-9,11H,10H2,1-4H3/q+1/i1D3,3D3
InChIKeySCXZIQMCIZNCGH-WTJPRRJNSA-N
XLogP3.19
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
CID 161473688
2-[3-(1,5-dimethylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-1,5-dimethylpyridin-1-ium
CID 140944282
8-methyl-9-(1-methyl-4-phenylpyridin-1-ium-2-yl)-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene
CID 159137920
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140677194
2,5,7-trimethyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 161347793
1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140827654
3-(1,5-dimethylpyridin-1-ium-2-yl)-2,4-dimethylpyridine
CID 123408164
2-(2,5-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 162184943
2-[8-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164777930
4-(1-deuteriocyclohexyl)-2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methylpyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 158245259
2-[2-(1-deuteriocyclopentyl)-6-methylphenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 140881400
7-methyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine
CID 140791467

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-(trideuteriomethyl)-4H-imidazo[1,2-a]indole?
The IUPAC name of 6-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-(trideuteriomethyl)-4H-imidazo[1,2-a]indole (CID 160547713) is 6-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-(trideuteriomethyl)-4H-imidazo[1,2-a]indole.
What is the SMILES notation for 6-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-(trideuteriomethyl)-4H-imidazo[1,2-a]indole?
The canonical SMILES for 6-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-(trideuteriomethyl)-4H-imidazo[1,2-a]indole is [2H]C([2H])([2H])c1ccc(-c2c(C)cc(C([2H])([2H])[2H])c3c2Cc2nccn2-3)[n+](C)c1.
What is the InChIKey of 6-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-(trideuteriomethyl)-4H-imidazo[1,2-a]indole?
The InChIKey is SCXZIQMCIZNCGH-WTJPRRJNSA-N. The full InChI is InChI=1S/C19H20N3/c1-12-5-6-16(21(4)11-12)18-13(2)9-14(3)19-15(18)10-17-20-7-8-22(17)19/h5-9,11H,10H2,1-4H3/q+1/i1D3,3D3.
What are the key properties of 6-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-(trideuteriomethyl)-4H-imidazo[1,2-a]indole?
6-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-(trideuteriomethyl)-4H-imidazo[1,2-a]indole has a molecular weight of 296.43 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-(trideuteriomethyl)-4H-imidazo[1,2-a]indole is sourced from PubChem (CID 160547713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).